4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C17H23N3O2 — CID 135759796

IUPAC4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCN(C)CC(C)(C)C/N=C/c1c(O)[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H23N3O2/c1-17(2,11-20(3)4)10-18-9-14-12-7-5-6-8-13(12)15(21)19-16(14)22/h5-9H,10-11H2,1-4H3,(H2,19,21,22)/b18-9+
InChIKeyPXZSWHQTPFDANF-GIJQJNRQSA-N
MW301.39 g/mol
LogP2.24
Rot. Bonds5

About 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135759796) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135759796
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCN(C)CC(C)(C)C/N=C/c1c(O)[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H23N3O2/c1-17(2,11-20(3)4)10-18-9-14-12-7-5-6-8-13(12)15(21)19-16(14)22/h5-9H,10-11H2,1-4H3,(H2,19,21,22)/b18-9+
InChIKeyPXZSWHQTPFDANF-GIJQJNRQSA-N
XLogP2.24
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135759796) is 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is CN(C)CC(C)(C)C/N=C/c1c(O)[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is PXZSWHQTPFDANF-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,11-20(3)4)10-18-9-14-12-7-5-6-8-13(12)15(21)19-16(14)22/h5-9H,10-11H2,1-4H3,(H2,19,21,22)/b18-9+.
What are the key properties of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 301.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135759796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).